
 CHEMBL235975

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.0199    0.3086    0.5924 C   0  0  0  0  0
    2.4839    0.2093    0.2832 C   0  0  0  0  0
    3.1341    1.2291   -0.4123 C   0  0  0  0  0
    4.4933    1.1190   -0.7333 C   0  0  0  0  0
    5.2408   -0.0182   -0.3790 C   0  0  0  0  0
    4.5667   -1.0421    0.3029 C   0  0  0  0  0
    3.2078   -0.9333    0.6259 C   0  0  0  0  0
    6.6436   -0.1164   -0.7016 N   0  0  0  0  0
    7.4108    1.0431   -0.7856 C   0  0  0  0  0
    8.6724    1.1588   -1.0777 N   0  0  0  0  0
    9.3108   -0.0630   -1.3298 C   0  0  0  0  0
    8.6493   -1.2534   -1.2502 C   0  0  0  0  0
    7.2473   -1.3672   -0.9455 C   0  0  0  0  0
    6.6592   -2.4456   -0.9515 O   0  0  0  0  0
    9.6670   -2.5720   -1.5649 S   0  0  0  0  0
   11.0088   -1.5395   -1.8127 C   0  0  0  0  0
   12.2168   -2.0618   -2.1096 N   0  0  0  0  0
   13.1813   -1.1327   -2.2804 C   0  0  0  0  0
   13.0073    0.2390   -2.1884 C   0  0  0  0  0
   11.7346    0.7497   -1.8734 C   0  0  0  0  0
   10.6913   -0.1888   -1.6722 C   0  0  0  0  0
   11.5144    2.1371   -1.7980 N   0  0  0  0  0
   12.7254    2.8786   -1.5018 C   0  0  0  0  0
   13.8187    2.4261   -2.4735 C   0  0  0  0  0
   14.1229    1.0262   -2.3516 O   0  0  0  0  0
    0.7345    1.3467    0.7929 H   0  0  0  0  0
    0.7666   -0.2755    1.4834 H   0  0  0  0  0
    0.4327   -0.0642   -0.2525 H   0  0  0  0  0
    2.5846    2.1161   -0.7222 H   0  0  0  0  0
    4.9260    1.9293   -1.3146 H   0  0  0  0  0
    5.0797   -1.9434    0.6301 H   0  0  0  0  0
    2.7237   -1.7545    1.1517 H   0  0  0  0  0
    6.8782    1.9726   -0.5381 H   0  0  0  0  0
   14.1638   -1.5395   -2.5078 H   0  0  0  0  0
   10.6433    2.3864   -1.3298 H   0  0  0  0  0
   12.5363    3.9499   -1.6212 H   0  0  0  0  0
   13.0284    2.6973   -0.4635 H   0  0  0  0  0
   14.7425    2.9784   -2.2722 H   0  0  0  0  0
   13.5329    2.6266   -3.5138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
 23 36  1  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL235975

>  <PubChem CID>
16659966

>  <Formula>
C18H14N4O2S

>  <Molecular Weight>
350.396000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=C5C(=C34)NCCO5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=C5C(=C34)NCCO5

>  <InChI Std. ID>
InChI=1S/C18H14N4O2S/c1-10-2-4-11(5-3-10)22-9-21-15-13-14-12(24-7-6-19-14)8-20-17(13)25-16(15)18(22)23/h2-5,8-9,19H,6-7H2,1H3

>  <InChI Key>
ATPSAOLGMWJQNL-UHFFFAOYSA-N

